Predicting properties of high entropy carbides from their respective binaries

Computational Materials Science(2023)

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摘要
•Describe the characteristics of the nine compositions of High Entropy Carbide (HEC).•Investigate the correlation between phase stability and the properties of the binary carbides that match each HEC composition.•Propose that the range of carbon vacancy formation energy (CVFE) values in the corresponding binaries could serve as an indicator of phase stability.•A correlation exists between entropy forming ability (EFA) and the standard deviation of the bulk moduli distribution of the constituent binary carbides.•Generate new opportunities to enhance the accuracy of physical property analysis of HECs by developing more comprehensive techniques, including EFA.
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关键词
Density Functional Theory (DFT), Entropy Forming Ability (EFA), and High Entropy Carbides (HECs)
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